Binding information for 2am9_ligand_frag_0.mol2(FDBF00092)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2am9_ligand_frag_0.mol2 | 2am9 | 0.756757 | -10.14 | C1CC(=C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1O)C)O | 21 |
Structure and binding mode of 2am9_ligand_frag_0.mol2(FDBF00092)
Important binding residues for 2am9_ligand_frag_0.mol2(FDBF00092)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2am9 | LEU701 | -0.97 | -0.02 | -0.99 | 0.14 | -0.85 |
| 2am9 | LEU704 | -2.42 | -0.35 | -2.77 | 0.57 | -2.19 |
| 2am9 | LEU707 | -1.44 | 0.08 | -1.36 | -0.43 | -1.79 |
| 2am9 | GLY708 | -0.96 | -0.02 | -0.98 | -0.11 | -1.09 |
| 2am9 | GLN711 | -0.65 | 0.09 | -0.56 | -0.17 | -0.73 |
| 2am9 | MET742 | -1.52 | 0.21 | -1.31 | 0.44 | -0.88 |
| 2am9 | MET745 | -1.73 | 0.45 | -1.28 | -0.02 | -1.31 |
| 2am9 | VAL746 | -0.97 | 0.27 | -0.7 | -0.25 | -0.95 |
| 2am9 | MET749 | -1.02 | -0.64 | -1.66 | 0.06 | -1.59 |
| 2am9 | PHE764 | -1.90 | -0.91 | -2.81 | 0.90 | -1.91 |
| 2am9 | LEU873 | -1.49 | -0.10 | -1.59 | 0.14 | -1.45 |
| 2am9 | PHE876 | -0.76 | 0.14 | -0.62 | -0.20 | -0.82 |
| 2am9 | THR877 | -0.73 | -2.47 | -3.2 | 1.21 | -1.99 |
| 2am9 | LEU880 | -0.41 | -0.57 | -0.98 | 0.02 | -0.96 |
| 2am9 | MET895 | -0.92 | -0.32 | -1.24 | 0.68 | -0.57 |
